70397853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 22 22 23 23 24 24 25 25 26 26 26 27 27 28 28 28 29 30 30 30 31 31 13 15 12 38 14 39 16 41 31 57 13 17 18 18 19 17 21 20 21 21 22 42 20 43 44 13 14 32 33 15 34 16 35 36 37 19 40 20 23 24 26 27 25 45 28 29 30 46 47 29 48 31 49 50 51 52 53 54 55 56 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 12 2 13 14 32 1 1 13 1 6 12 33 1 1 14 3 12 15 34 1 1 15 1 14 16 35 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8.4036 10.7496 10.7533 9.3558 2.5369 8.6793 8.6793 6.8671 6.001 5.135 6.8671 9.9416 8.99 9.9433 8.9928 8.6854 7.7331 9.2629 7.7331 6.8671 6.001 4.269 3.403 4.269 3.403 3.403 2.5369 3.403 2.5369 2.5369 2.5369 9.8435 9.4276 10.4952 8.3806 8.3045 8.1375 11.3164 11.3193 9.8829 9.1652 5.135 6.3301 7.404 4.8059 4.0135 3.615 2 3.615 4.0135 2 2.8469 2 2.2269 2.3249 1.9264 2 1.6419 0.55 2.7256 4.1434 -4.4234 -0.1187 -1.7282 0.0766 -1.4234 0.0766 -2.9234 1.1392 0.8318 2.1392 2.4499 3.4014 -0.4234 -0.9234 -1.4234 -1.9234 -0.4234 -0.4234 0.0766 -1.4234 -1.9234 1.0766 -0.4234 -2.9234 -1.4234 1.5766 -3.4234 0.527 0.3927 1.8568 2.5479 3.8907 3.1113 0.8012 2.4724 -0.9234 4.7334 0.6966 -3.2334 -3.2334 -1.7334 0.9689 1.6592 -0.1134 -3.506 -2.8158 -1.7334 2.1135 1.8866 1.0396 -2.8408 -3.5311 -4.7334 8 8 8 8 8 8 8 8 5 6 5 6 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 12 13 14 15 17 19 22 22 23 24 25 27 17 18 18 19 17 21 20 21 2 6 3 16 19 20 23 24 27 25 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001624000003C400000000000005801FC00001E00100800000C1CE19F0637F0BFCC1600A0032663640082802D3112A009D8202874988B7822C0D9D19E64086FD003DBC827F0F0E30E40000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-[6-azanyl-2-[[2-ethyl-5-(2-hydroxyethyl)phenyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H26N6O5/c1-2-11-4-3-10(5-6-27)7-12(11)23-20-24-17(21)14-18(25-20)26(9-22-14)19-16(30)15(29)13(8-28)31-19/h3-4,7,9,13,15-16,19,27-30H,2,5-6,8H2,1H3,(H3,21,23,24,25)/t13-,15-,16-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DJUDHXPLJZHRRR-NVQRDWNXSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.19646795 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H26N6O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C=C(C=C1)CCO)NC2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C=C(C=C1)CCO)NC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 172 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.19646795 31 4 4 0 0 0 0 0 1 -1